6HR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.41Å | |
| C12 | N11 | sing | 1.39Å | 1.36Å | |
| C12 | N13 | doub | 1.30Å | 1.31Å | Aromatic |
| C12 | S20 | sing | 1.71Å | 1.73Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.49Å | |
| C14 | C19 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C19 | S20 | sing | 1.76Å | 1.72Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.51Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.08Å | 1.08Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H42 | sing | 1.08Å | 1.08Å | |
| C22 | H43 | sing | 1.08Å | 1.08Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| N11 | H33 | sing | 0.97Å | 1.00Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| O18 | H40 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C1 | C2 | C7 | 121.6° | 120.0° |
| C2 | C1 | H25 | 109.5° | 109.4° |
| C2 | C1 | H26 | 109.4° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.5° |
| C3 | C2 | C7 | 119.0° | 119.9° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H28 | 119.7° | 119.9° |
| C2 | C7 | C6 | 119.4° | 119.8° |
| C2 | C7 | C8 | 123.1° | 120.2° |
| C3 | C4 | C5 | 120.2° | 120.2° |
| C4 | C3 | H28 | 119.7° | 119.9° |
| C3 | C4 | H29 | 119.9° | 119.9° |
| C6 | C5 | C4 | 120.2° | 120.2° |
| C5 | C6 | C7 | 120.5° | 119.8° |
| C6 | C5 | H30 | 119.9° | 119.9° |
| C5 | C6 | H31 | 119.7° | 120.0° |
| C4 | C5 | H30 | 119.9° | 119.9° |
| C5 | C4 | H29 | 119.9° | 119.9° |
| C6 | C7 | C8 | 117.5° | 120.1° |
| C7 | C6 | H31 | 119.8° | 120.1° |
| C7 | C8 | C23 | 124.2° | 120.1° |
| C7 | C8 | C9 | 116.4° | 120.1° |
| C23 | C8 | C9 | 119.4° | 119.8° |
| C8 | C23 | C22 | 118.9° | 120.1° |
| C8 | C23 | C24 | 121.9° | 119.9° |
| C8 | C9 | C10 | 121.4° | 119.8° |
| C8 | C9 | H32 | 119.3° | 120.1° |
| C21 | C10 | C9 | 118.9° | 120.0° |
| C21 | C10 | N11 | 122.1° | 120.0° |
| C10 | C21 | C22 | 120.5° | 120.2° |
| C10 | C21 | H42 | 119.8° | 120.0° |
| C9 | C10 | N11 | 119.0° | 120.0° |
| C10 | C9 | H32 | 119.3° | 120.1° |
| C10 | N11 | C12 | 128.9° | 119.9° |
| C10 | N11 | H33 | 115.6° | 120.0° |
| N11 | C12 | N13 | 122.1° | 124.9° |
| N11 | C12 | S20 | 123.4° | 125.0° |
| C12 | N11 | H33 | 115.5° | 120.0° |
| N13 | C12 | S20 | 114.5° | 110.1° |
| C12 | N13 | C14 | 112.4° | 116.9° |
| C12 | S20 | C19 | 87.8° | 90.4° |
| C15 | C14 | C19 | 128.4° | 122.7° |
| C15 | C14 | N13 | 119.4° | 122.7° |
| C14 | C15 | C16 | 110.5° | 109.5° |
| C14 | C15 | H34 | 109.2° | 109.5° |
| C14 | C15 | H35 | 109.2° | 109.4° |
| C19 | C14 | N13 | 112.1° | 114.6° |
| C14 | C19 | S20 | 113.2° | 108.1° |
| C14 | C19 | H41 | 123.4° | 126.0° |
| C15 | C16 | C17 | 114.5° | 109.5° |
| C16 | C15 | H34 | 109.2° | 109.5° |
| C16 | C15 | H35 | 109.2° | 109.5° |
| C15 | C16 | H37 | 108.2° | 109.5° |
| C15 | C16 | H36 | 108.2° | 109.5° |
| C16 | C17 | O18 | 111.2° | 109.5° |
| C17 | C16 | H37 | 108.2° | 109.4° |
| C17 | C16 | H36 | 108.2° | 109.5° |
| C16 | C17 | H38 | 109.0° | 109.4° |
| C16 | C17 | H39 | 109.0° | 109.5° |
| S20 | C19 | H41 | 123.4° | 125.9° |
| C21 | C22 | C23 | 120.9° | 120.2° |
| C22 | C21 | H42 | 119.7° | 119.9° |
| C21 | C22 | H43 | 119.5° | 119.9° |
| C22 | C23 | C24 | 119.2° | 120.0° |
| C23 | C22 | H43 | 119.6° | 119.9° |
| C23 | C24 | H44 | 109.5° | 109.5° |
| C23 | C24 | H45 | 109.5° | 109.5° |
| C23 | C24 | H46 | 109.5° | 109.5° |
| O18 | C17 | H38 | 109.0° | 109.5° |
| O18 | C17 | H39 | 109.0° | 109.5° |
| C17 | O18 | H40 | 109.5° | 114.0° |
| H25 | C1 | H26 | 109.5° | 109.5° |
| H25 | C1 | H27 | 109.4° | 109.5° |
| H26 | C1 | H27 | 109.5° | 109.5° |
| H34 | C15 | H35 | 109.5° | 109.5° |
| H37 | C16 | H36 | 109.5° | 109.4° |
| H44 | C24 | H45 | 109.4° | 109.5° |
| H44 | C24 | H46 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.4° |
| H38 | C17 | H39 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 179.4° | 180.0° |
| C1 | C2 | C7 | C8 | 1.5° | 0.0° |
| C2 | C1 | H25 | H26 | 120.0° | 120.0° |
| C2 | C1 | H25 | H27 | 120.0° | 120.0° |
| C2 | C1 | H26 | H27 | 120.0° | 120.0° |
| C1 | C2 | C3 | H28 | 0.1° | 0.0° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C7 | C6 | 0.7° | 0.3° |
| C3 | C2 | C7 | C8 | 178.5° | 179.7° |
| C3 | C2 | C1 | H25 | 90.0° | 84.6° |
| C3 | C2 | C1 | H26 | 150.0° | 155.4° |
| C3 | C2 | C1 | H27 | 30.0° | 35.4° |
| C2 | C3 | C4 | H29 | 179.6° | 180.0° |
| C7 | C2 | C3 | C4 | 0.1° | 0.3° |
| C2 | C7 | C6 | C5 | 1.2° | 0.0° |
| C2 | C7 | C6 | C8 | 178.0° | 180.0° |
| C2 | C7 | C8 | C23 | 77.5° | 68.3° |
| C2 | C7 | C8 | C9 | 103.0° | 111.9° |
| C7 | C2 | C1 | H25 | 90.0° | 95.7° |
| C7 | C2 | C1 | H26 | 30.0° | 24.3° |
| C7 | C2 | C1 | H27 | 150.0° | 144.3° |
| C7 | C2 | C3 | H28 | 179.9° | 179.7° |
| C2 | C7 | C6 | H31 | 178.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H29 | 180.0° | 180.0° |
| C3 | C4 | C5 | H30 | 179.9° | 180.0° |
| C6 | C5 | C4 | H30 | 180.0° | 179.7° |
| C5 | C6 | C7 | H31 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C6 | C5 | C4 | H29 | 179.9° | 179.7° |
| C4 | C5 | C6 | C7 | 0.9° | 0.2° |
| C5 | C4 | C3 | H28 | 179.6° | 180.0° |
| C4 | C5 | C6 | H31 | 179.1° | 180.0° |
| C6 | C7 | C8 | C23 | 104.6° | 111.7° |
| C6 | C7 | C8 | C9 | 74.8° | 68.1° |
| C7 | C6 | C5 | H30 | 179.1° | 180.0° |
| C7 | C8 | C23 | C9 | 179.5° | 179.8° |
| C7 | C8 | C9 | C10 | 179.1° | 180.0° |
| C7 | C8 | C23 | C22 | 179.7° | 180.0° |
| C7 | C8 | C23 | C24 | 0.4° | 0.0° |
| C8 | C7 | C6 | H31 | 0.8° | 0.3° |
| C7 | C8 | C9 | H32 | 0.9° | 0.1° |
| C23 | C8 | C9 | C10 | 0.4° | 0.2° |
| C8 | C23 | C22 | C21 | 0.4° | 0.0° |
| C8 | C23 | C22 | C24 | 179.9° | 180.0° |
| C8 | C23 | C22 | H43 | 179.6° | 179.8° |
| C8 | C23 | C24 | H44 | 90.1° | 94.8° |
| C8 | C23 | C24 | H45 | 149.9° | 145.2° |
| C8 | C23 | C24 | H46 | 29.9° | 25.3° |
| C23 | C8 | C9 | H32 | 179.6° | 179.7° |
| C8 | C9 | C10 | C21 | 0.9° | 0.0° |
| C8 | C9 | C10 | H32 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 179.3° | 179.7° |
| C9 | C8 | C23 | C22 | 0.2° | 0.2° |
| C9 | C8 | C23 | C24 | 179.9° | 179.7° |
| C21 | C10 | C9 | N11 | 178.4° | 179.7° |
| C21 | C10 | N11 | C12 | 137.2° | 36.5° |
| C10 | C21 | C22 | H42 | 180.0° | 179.8° |
| C10 | C21 | C22 | C23 | 0.2° | 0.2° |
| C10 | C21 | C22 | H43 | 179.9° | 180.0° |
| C21 | C10 | C9 | H32 | 179.1° | 179.9° |
| C21 | C10 | N11 | H33 | 42.8° | 143.6° |
| C9 | C10 | N11 | C12 | 44.4° | 143.8° |
| C9 | C10 | C21 | C22 | 0.8° | 0.2° |
| C9 | C10 | C21 | H42 | 179.2° | 179.9° |
| C9 | C10 | N11 | H33 | 135.6° | 36.2° |
| C10 | N11 | C12 | H33 | 180.0° | 179.9° |
| C10 | N11 | C12 | N13 | 167.5° | 173.6° |
| C10 | N11 | C12 | S20 | 11.9° | 6.0° |
| N11 | C10 | C21 | C22 | 179.2° | 179.9° |
| N11 | C10 | C21 | H42 | 0.8° | 0.2° |
| N11 | C10 | C9 | H32 | 0.7° | 0.4° |
| N11 | C12 | N13 | S20 | 179.4° | 179.7° |
| N11 | C12 | N13 | C14 | 179.8° | 180.0° |
| N11 | C12 | S20 | C19 | 179.5° | 179.9° |
| C12 | N13 | C14 | C15 | 179.0° | 179.8° |
| C12 | N13 | C14 | C19 | 0.5° | 0.1° |
| N13 | C12 | S20 | C19 | 0.0° | 0.3° |
| N13 | C12 | N11 | H33 | 12.6° | 6.4° |
| C12 | S20 | C19 | C14 | 0.3° | 0.2° |
| S20 | C12 | N13 | C14 | 0.3° | 0.3° |
| C12 | S20 | C19 | H41 | 179.7° | 179.8° |
| S20 | C12 | N11 | H33 | 168.1° | 173.9° |
| C15 | C14 | C19 | N13 | 178.3° | 179.9° |
| C14 | C15 | C16 | H34 | 120.1° | 120.0° |
| C14 | C15 | C16 | H35 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 172.5° | 180.0° |
| C15 | C14 | C19 | S20 | 178.8° | 180.0° |
| C14 | C15 | H34 | H35 | 119.6° | 120.0° |
| C14 | C15 | C16 | H37 | 66.8° | 60.0° |
| C14 | C15 | C16 | H36 | 51.7° | 60.0° |
| C15 | C14 | C19 | H41 | 1.2° | 0.0° |
| C19 | C14 | C15 | C16 | 105.8° | 125.0° |
| C14 | C19 | S20 | H41 | 180.0° | 180.0° |
| C19 | C14 | C15 | H34 | 134.0° | 115.0° |
| C19 | C14 | C15 | H35 | 14.3° | 5.0° |
| N13 | C14 | C15 | C16 | 72.4° | 54.9° |
| N13 | C14 | C19 | S20 | 0.5° | 0.1° |
| N13 | C14 | C15 | H34 | 47.8° | 65.1° |
| N13 | C14 | C15 | H35 | 167.5° | 174.9° |
| N13 | C14 | C19 | H41 | 179.5° | 179.9° |
| C15 | C16 | C17 | H37 | 120.7° | 120.0° |
| C15 | C16 | C17 | H36 | 120.7° | 120.1° |
| C15 | C16 | C17 | O18 | 61.1° | 180.0° |
| C16 | C15 | H34 | H35 | 119.5° | 120.0° |
| C15 | C16 | H37 | H36 | 117.7° | 120.1° |
| C15 | C16 | C17 | H38 | 59.1° | 60.0° |
| C15 | C16 | C17 | H39 | 178.6° | 60.0° |
| C16 | C17 | O18 | H38 | 120.3° | 120.0° |
| C16 | C17 | O18 | H39 | 120.3° | 120.0° |
| C17 | C16 | C15 | H34 | 52.3° | 60.0° |
| C17 | C16 | C15 | H35 | 67.4° | 60.0° |
| C17 | C16 | H37 | H36 | 117.7° | 120.0° |
| C16 | C17 | H38 | H39 | 119.2° | 120.0° |
| C16 | C17 | O18 | H40 | 180.0° | 180.0° |
| C21 | C22 | C23 | H43 | 180.0° | 179.8° |
| C21 | C22 | C23 | C24 | 179.8° | 179.9° |
| C23 | C22 | C21 | H42 | 179.9° | 180.0° |
| C22 | C23 | C24 | H44 | 90.1° | 85.2° |
| C22 | C23 | C24 | H45 | 29.9° | 34.8° |
| C22 | C23 | C24 | H46 | 149.9° | 154.8° |
| C24 | C23 | C22 | H43 | 0.2° | 0.3° |
| C23 | C24 | H44 | H45 | 120.0° | 120.0° |
| C23 | C24 | H44 | H46 | 120.0° | 120.0° |
| C23 | C24 | H45 | H46 | 120.0° | 120.0° |
| O18 | C17 | C16 | H37 | 178.1° | 60.0° |
| O18 | C17 | C16 | H36 | 59.6° | 59.9° |
| O18 | C17 | H38 | H39 | 119.2° | 120.0° |
| H25 | C1 | H26 | H27 | 120.0° | 120.0° |
| H28 | C3 | C4 | H29 | 0.3° | 0.0° |
| H30 | C5 | C6 | H31 | 0.9° | 0.3° |
| H30 | C5 | C4 | H29 | 0.1° | 0.0° |
| H34 | C15 | C16 | H37 | 173.1° | 180.0° |
| H34 | C15 | C16 | H36 | 68.4° | 60.0° |
| H35 | C15 | C16 | H37 | 53.4° | 60.0° |
| H35 | C15 | C16 | H36 | 171.9° | 180.0° |
| H37 | C16 | C17 | H38 | 61.6° | 180.0° |
| H37 | C16 | C17 | H39 | 57.9° | 60.0° |
| H36 | C16 | C17 | H38 | 179.9° | 60.1° |
| H36 | C16 | C17 | H39 | 60.6° | 179.9° |
| H42 | C21 | C22 | H43 | 0.1° | 0.2° |
| H44 | C24 | H45 | H46 | 120.0° | 120.0° |
| H38 | C17 | O18 | H40 | 59.8° | 60.0° |
| H39 | C17 | O18 | H40 | 59.7° | 60.0° |
